Ca2B5H3O11
Alexandria ALEXAlex-ID: agm005250025 · 空间群: Cc (#9)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C5D11_5_spg9
Ca(BO2)2 CaB3H3O7
2024-10-04 23:45:19
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005250025).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005250025
data_agm005250025
_cell_length_a 6.36179
_cell_length_b 6.36179
_cell_length_c 11.84822
_cell_angle_alpha 97.83197
_cell_angle_beta 98.96194
_cell_angle_gamma 117.13516
_cell_volume 409.64565
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 Ca 0.54174 0.64494 0.39298 1.00000
Ca2 Ca 0.24804 0.85124 0.89298 1.00000
Ca3 Ca 0.66911 0.48624 0.07328 1.00000
Ca4 Ca 0.08704 0.40417 0.57328 1.00000
B1 B 0.12655 0.43620 0.10856 1.00000
B2 B 0.17236 0.98201 0.60856 1.00000
B3 B 0.83492 0.99608 0.07123 1.00000
B4 B 0.57515 0.23631 0.57123 1.00000
B5 B 0.42509 0.87956 0.13767 1.00000
B6 B 0.75811 0.71258 0.63767 1.00000
B7 B 0.76955 0.85142 0.84710 1.00000
B8 B 0.49567 0.07755 0.34710 1.00000
B9 B 0.26461 0.16277 0.18881 1.00000
B10 B 0.52605 0.92420 0.68881 1.00000
H1 H 0.93095 0.81343 0.26441 1.00000
H2 H 0.95098 0.33346 0.76441 1.00000
H3 H 0.96377 0.60863 0.33000 1.00000
H4 H 0.22137 0.36622 0.83000 1.00000
H5 H 0.22614 0.73377 0.45291 1.00000
H6 H 0.21914 0.22676 0.95291 1.00000
O1 O 0.88918 0.24947 0.06596 1.00000
O2 O 0.31649 0.17678 0.56596 1.00000
O3 O 0.83950 0.65505 0.28658 1.00000
O4 O 0.13153 0.44708 0.78658 1.00000
O5 O 0.39457 0.08479 0.11394 1.00000
O6 O 0.52916 0.71938 0.61394 1.00000
O7 O 0.58105 0.83812 0.06946 1.00000
O8 O 0.73134 0.48841 0.56946 1.00000
O9 O 0.00531 0.00072 0.17078 1.00000
O10 O 0.67006 0.16547 0.67078 1.00000
O11 O 0.31159 0.40431 0.16667 1.00000
O12 O 0.26236 0.85508 0.66667 1.00000
O13 O 0.60233 0.92635 0.81570 1.00000
O14 O 0.38935 0.21338 0.31570 1.00000
O15 O 0.51011 0.91027 0.26581 1.00000
O16 O 0.85554 0.75570 0.76581 1.00000
O17 O 0.87468 0.87530 0.96220 1.00000
O18 O 0.58690 0.08752 0.46220 1.00000
O19 O 0.17312 0.65786 0.08871 1.00000
O20 O 0.93086 0.91559 0.58871 1.00000
O21 O 0.14519 0.56572 0.40705 1.00000
O22 O 0.34133 0.26186 0.90705 1.00000
